4513-93-3 (3,5-二甲基吡咯-2-羧酸,3,5-Dimethyl-1H-pyrrole-2-carboxylic acid)

CAS号:
4513-93-3
中文名称:
3,5-二甲基吡咯-2-羧酸
英文名称:
3,5-Dimethyl-1H-pyrrole-2-carboxylic acid
分子式:
C7H9NO2
分子量:
139.151861906052

3,5-二甲基吡咯-2-羧酸(4513-93-3)名称与标识符

名称

中文别名:
3,5-二甲基吡咯-2-羧酸;3,5-二甲基-2-吡咯羧酸;
英文别名:
3,5-Dimethyl-1H-pyrrole-2-carboxylic acid;RARECHEM AL BE 1013;TIMTEC-BB SBB005435;BUTTPARK 36\18-24;3,5-DIMETHYLPYRROLE-2-CARBOXYLIC ACID;Pyrrole-2-carboxylicacid, 3,5-dimethyl- (7CI,8CI);3,5-Dimethyl-1H-pyrrole-2- carboxylic acid;HMS1378C08;FT-0614657;4513-93-3;1H-Pyrrole-2-carboxylicacid, 3,5-dimethyl-;AC-6177;XQGVQRPSTODODM-UHFFFAOYSA-N;SCHEMBL1044787;DTXSID30380105;PS-4287;MFCD02681967;F0918-7905;1H-PYRROLE-2-CARBOXYLIC ACID, 3,5-DIMETHYL-;3,5 Dimethyl-1-H-pyrrole-2-carboxylic Acid;3,5-dimethyl-1H-pyrrole-2-carboxylicacid;A826724;EN300-108231;CS-0153631;ChemDiv2_003220;SY139192;AKOS002665003;

标识符

MDL:
MFCD02681967
InChIKey:
XQGVQRPSTODODM-UHFFFAOYSA-N
Inchi:
1S/C7H9NO2/c1-4-3-5(2)8-6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
SMILES:
OC(C1=C(C)C=C(C)N1)=O

3,5-二甲基吡咯-2-羧酸(4513-93-3)物化性质

实验特性

  • LogP : 1.32970
  • PSA : 53.09000
  • 折射率 : 1.574
  • 沸点 : 318.4°C at 760 mmHg
  • 熔点 : 124-126°C
  • 闪点 : 146.4°C
  • 密度 : 1.233

计算特性

  • 精确分子量 : 139.06300
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 139.063
  • 重原子数量 : 10
  • 复杂度 : 147
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.3
  • 拓扑分子极性表面积 : 53.1A^2

3,5-二甲基吡咯-2-羧酸(4513-93-3)海关数据

海关编码:
2933990090
海关数据:

中国海关编码:

2933990090

概述:

2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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3,5-二甲基吡咯-2-羧酸(4513-93-3) MSDS

基础信息

Name:3 5-Dimethyl-1H-pyrrole-2-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:4513-93-3
Section 1 - Chemical Product ? MSDS Name:3 5-Dimethyl-1H-pyrrole-2-carboxylic acid 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
4513-93-33,5-Dimethyl-1H-pyrrole-2-carboxylic a97%unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
? Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
? General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
? General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
? Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4513-93-3: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Solid
Color: beige
Odor: odorless - slight odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 124.5 - 125.7 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H9NO2
Molecular Weight: 139.15

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 4513-93-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethyl-1H-pyrrole-2-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

Section 13 - DISPOSAL CONSIDERATIONS
? Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
?
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 4513-93-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4513-93-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4513-93-3 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A